Information card for entry 4514406

Structure parameters

• Formula: C52 H49 Cl2 I O2 P2 Pd
• Calculated formula: C52 H49 Cl2 I O2 P2 Pd
• SMILES: I[Pd]1([P](c2ccc3CCCCc3c2c2c3c(ccc2P(=[O]1)(c1ccccc1)c1ccccc1)CCCC3)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.ClCCl
• Title of publication: Catalytic Asymmetric C‒H Arylation of (η6-Arene)Chromium Complexes: Facile Access to Planar-Chiral Phosphines
• Authors of publication: Batuecas, María; Luo, Junfei; Gergelitsová, Ivana; Krämer, Katrina; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5268
• a: 11.6182 ± 0.0003 Å
• b: 17.9333 ± 0.0002 Å
• c: 12.329 ± 0.0002 Å
• α: 90°
• β: 115.788 ± 0.002°
• γ: 90°
• Cell volume: 2312.95 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No